13475-82-6

Basic information

• Product Name: 2,2,4,6,6-PENTAMETHYLHEPTANE
• Synonyms: 2,2,4,6,6-pentamethyl-heptan;Heptane, 2,2,4,6,6-pentamethyl-;Permethyl 99A;ISODODECAN;2,2,4,6,6-PENTAMETHYLHEPTANE;2,2,4,6,6-PENTAMETHYLHEPTANE 98+%
• CAS NO: 13475-82-6
• Molecular Formula: C₁₂H₂₆
• Molecular Weight: 170.33
• EINECS: 250-816-8
• Mol File: 13475-82-6.mol
• Article Data: 0

Chemical Properties

• Melting Point: -67°C
• Boiling Point: 180°C
• Flash Point: 37°C
• Appearance: Clear/Liquid
• Density: 0,75 g/cm3
• Vapor Pressure: 1.42mmHg at 25°C
• Refractive Index: n20/D 1.419
• Storage Temp.: Refrigerator
• Solubility: Chloroform (Sparingly), Hexanes (Slightly)
• Water Solubility: 25ug/L(25 oC)
• Stability: Stable. Incompatible with oxidizing agents. Flammable.
• CAS DataBase Reference: 2,2,4,6,6-PENTAMETHYLHEPTANE(CAS DataBase Reference)
• NIST Chemistry Reference: 2,2,4,6,6-PENTAMETHYLHEPTANE(13475-82-6)
• EPA Substance Registry System: 2,2,4,6,6-PENTAMETHYLHEPTANE(13475-82-6)

Safety Data

• Hazard Codes: Xn,F
• Statements: 10-65
• Safety Statements: 62-24/25-23
• RIDADR: UN 2286 3/PG 3
• WGK Germany: 3
• HazardClass: 3
• PackingGroup: III
• Hazardous Substances Data: 13475-82-6(Hazardous Substances Data)

Usage

Chemical Properties

liquid

Uses

2,2,4,6,6-Pentamethylheptane is a pentamethyl derivative of Heptane (H281145) and a cold press byproduct with potential antimicrobial properties obtained from the edible oil industry.

Definition

ChEBI: A branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4.

Flammability and Explosibility

Flammable

InChI:InChI=1/C12H26/c1-10(8-11(2,3)4)9-12(5,6)7/h10H,8-9H2,1-7H3

Synthetic route

1,1-dineopentylethylene (141-70-8) → Permethyl 99A (13475-82-6)

Conditions	Yield
With nickel at 150℃; under 95616 Torr; Hydrogenation;

3-tert-Butyl-2,4,4-trimethyl-pent-2-ene (2437-52-7) → Permethyl 99A (13475-82-6)

Conditions	Yield
With nickel Hydrogenation;

isobutene (115-11-7) → 2,2,4-trimethylheptane (14720-74-2) + Permethyl 99A (13475-82-6)

Conditions	Yield
With sulfuric acid Hydrieren des Reaktionsgemisches in Gegenwart von Nickel bei 150grad und 16 at;

isobutene (115-11-7) → Permethyl 99A (13475-82-6)

Conditions	Yield
With aluminium trichloride; nitromethane at 70℃; Hydrierung der bei 178grad siedender Olefin-Fraktion an Raney-Nickel bei 200grad/200 at;

1,1-dineopentylethylene (141-70-8) + Raney nickel → Permethyl 99A (13475-82-6)

Conditions	Yield
at 150℃; under 95616 Torr; Hydrogenation;

Permethyl 99A (13475-82-6) + acetic anhydride (108-24-7) + chromium (VI)-oxide → 4,4-dimethyl-2-neopentyl-valeric acid (30667-81-3)

Conditions	Yield
at 0℃;

Permethyl 99A (13475-82-6) → C12(2)H26 (1059627-08-5)

Conditions	Yield
With 5% rhodium-on-charcoal; hydrogen; water-d2 at 160℃; for 12h;

Upstream product

• 141-70-8 1,1-dineopentylethylene 
• 115-11-7 isobutene 
• 2437-52-7 3-tert-Butyl-2,4,4-trimethyl-pent-2-ene 

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